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SimilarityMapsInCPP_Jan2014

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appveyor_tuning

build-documentation-update-for-c++17

dev/azure-windows-update

dev/build_java_win64

dev/support-azure-pipelines

dev/version-in-windows-dlls

feat/mol_interchange_options

fix/free-wilson-complicated-scaffolds

github8918

legacy/master

master

modern_cxx

revert-7217-docs_preview_builds

revert-7301-noCoordsAtropisomers

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templates_update_1e107fb

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2014_09_1beta1

2020_03_3

CanonicalizationPaper_Aug2015

KnimeNodes_2.4.0_Binary

KnimeNodes_Dec2014_Binary

KnimeNodes_Feb2015_Binary

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Release_2010_12_1

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inactive/premodern_master

Mono Color

• 5235f53910 Gaussian shape overlays (#9095) David Cosgrove 2026-03-26 20:53:54 +00:00
• adf060c881 - implement #9194 (#9197) Paolo Tosco 2026-03-26 05:00:42 +01:00
• b56f3dc68a Fix typo in _calculateBeta: check nb1 instead of nb2 twice (#9202) EvaSnow 2026-03-25 20:57:04 -07:00
• d90a73aa6b Leak fixes for 2026.03.1 (#9198) Ricardo Rodriguez 2026-03-25 05:56:26 +01:00
• cacba34a47 simple substructure optimization (#9201) Greg Landrum 2026-03-24 15:38:13 +01:00
• 9d1b988799 Fixes #9143 (#9195) Greg Landrum 2026-03-24 10:03:02 +01:00
• 4fd55782cd ready for beta (#9196) Release_2026_031b1 Greg Landrum 2026-03-22 17:53:05 +01:00
• fd2ea88fdb [bot] Update molecular templates header (#9193) github-actions[bot] 2026-03-21 09:09:40 +01:00
• 92e0b695e0 updated filenames (#9192) Greg Landrum 2026-03-21 04:43:12 +01:00
• cbedbb7819 Hide data representation inside RDKit::Dict (#9113) Andrew Dirksen 2026-03-19 22:58:36 -07:00
• f7a3f044ff Adjust lower bounds to allow intramolecular H-Bonds (#9188) Katharina Buchthal 2026-03-20 04:36:28 +01:00
• 680520e0ad Follow up to PR #8968 (#9168) Ricardo Rodriguez 2026-03-19 23:28:17 -04:00
• c5de9f8843 Fix issue 9165 & 9166 (#9184) Katharina Buchthal 2026-03-19 16:47:04 +01:00
• 88ff241407 Support double* in Transform3D::TransformPoint (#9176) David Cosgrove 2026-03-19 08:34:22 +00:00
• 0986d22c58 Deterministic kekulize, independent of atom and bond order (#9125) Yakov Pechersky 2026-03-19 03:43:13 -04:00
• 67b4555611 Switch to using SMARTS for 2D depiction templates (#9179) Nic Zonta 2026-03-19 06:54:23 +01:00
• 972b31e239 Add 'k' extension to SMARTS to support ringsize queries (#9172) Greg Landrum 2026-03-17 15:02:59 +01:00
• 1a3cc2d5e8 fix: kekulization failure for V3000 molblocks with aromatic bonds and explicit H (#9141) Yakov Pechersky 2026-03-14 01:50:01 -04:00
• fa011fe425 switch the Query infrastructure to use std::function instead of function pointers (#9169) Greg Landrum 2026-03-14 05:57:02 +01:00
• 61773ad0e9 Accept non-kekulisable molecules. (#9167) David Cosgrove 2026-03-13 14:33:41 +00:00
• 6f58d21f29 Add MolFromInchiAndAuxInfo to restore original atom order from AuxInfo (#9158) Rody Arantes 2026-03-13 01:10:56 -04:00
• c41f7e7167 Add RDLog::CaptureErrorLog for capturing error log messages (#9138) Chris Von Bargen 2026-03-13 01:09:43 -04:00
• 5f85fafb75 Fixes #9153 (#9154) Ricardo Rodriguez 2026-03-12 13:29:59 -04:00
• ecdf55ac2a Fixes a boundary issue when indexing SDF (#9162) Brian Kelley 2026-03-12 08:58:33 -04:00
• e8f2b98f4c Fix link failure on macOS caused by AGL framework injection in Qt (#9139) Chris Von Bargen 2026-03-12 01:12:29 -04:00
• f6348578b9 More refactoring in Canon.cpp (#9155) Ricardo Rodriguez 2026-03-12 00:54:20 -04:00
• a0725e3743 fix GitHub #9151 making SaveXlsxFromFrame work with pandas 3 and str dtype (#9160) Paolo Tosco 2026-03-11 17:12:52 +01:00
• 1e1e734708 Fixes #9144 (#9159) Greg Landrum 2026-03-09 09:07:54 +01:00
• 5d19a666df Fix some minor annoyances in Python tests (#9132) Ricardo Rodriguez 2026-03-06 02:27:15 -05:00
• 22be7245df Add suppresions for AppleClang and ChemDraw (#9147) Brian Kelley 2026-03-04 02:27:30 -05:00
• 46a4f59048 Small refactor before PR #8968 follow up (#9135) Ricardo Rodriguez 2026-03-01 01:24:59 -05:00
• 5f1bfa1f78 don't increment counts before checking them (#9136) Ricardo Rodriguez 2026-03-01 01:19:21 -05:00
• 73682f3700 Add explicit operator= and copy c'tors. (#9133) David Cosgrove 2026-03-01 06:18:20 +00:00
• 0ece02e925 update release notes and tag release Release_2025_09_6 Release_2025_09 greg landrum 2026-02-27 04:56:31 +01:00
• 914ae0a23a Fixes #9117 (#9131) Greg Landrum 2026-02-27 04:39:41 +01:00
• 6964d9a6e5 Fix modern stereo performance issue for large structures (#9100) Rachel Walker 2026-02-26 07:40:40 -08:00
• 8e76c27784 Fixes #9117 (#9131) Greg Landrum 2026-02-27 04:39:41 +01:00
• 0ef40d40a6 Exclude Zero order bonds from FindRingFamilies() and add arguments for includeDativeBonds, includeHydrogenBonds (#9118) Ricardo Rodriguez 2026-02-20 13:54:13 -05:00
• 676c0ce599 when shifting double bonds in tautomerization, set double bond stereo to STEREOANY (#9119) Yakov Pechersky 2026-02-19 13:29:17 -05:00
• 2a7197e9ce Add valence 1 as possible option for sulfur (#9120) Lauriane Jacot-Descombes 2026-02-19 13:52:05 +01:00
• b4f54e34cc swap zlib download to use github (#9123) Greg Landrum 2026-02-19 12:12:36 +01:00
• 8962d5e793 update references to GetSSSR with correct return type (#9121) Jackson Burns 2026-02-18 23:50:22 -05:00
• 4b44e41544 Cannot build JS bindings with MCS option enabled. (#9110) Paul Pillot 2026-02-13 14:54:48 +01:00
• 0563b59bba Further refactoring in SSSR finding (#9104) Ricardo Rodriguez 2026-02-12 23:58:14 -05:00
• a61f1725cf Use CXX flags not C flags in ChemDraw cmake config (#9108) Brian Kelley 2026-02-13 00:08:13 -05:00
• 848c970e9f Modernize loops and clean up ring finding (#9098) Ricardo Rodriguez 2026-02-11 00:06:07 -05:00
• 2c5f95bdf1 Fixes #9077 (#9091) Brian Kelley 2026-02-10 11:18:47 -05:00
• 112bb25f08 style: apply readability-braces-around-statements (#8136) Eisuke Kawashima 2026-02-09 20:10:50 +09:00
• adb4e15579 Fix SMARTS for the strict definition of rotatable bonds (#9096) Jessica Braun 2026-02-09 17:50:12 +01:00
• bf159fbb37 fix the python docs for CanonicalRankAtomsInFragment (#9087) Greg Landrum 2026-02-07 05:54:10 +01:00
• d41837ab39 The precondition in Bond::getOtherAtomIdx() is redundant (#9092) Ricardo Rodriguez 2026-02-06 10:09:23 -05:00
• c5f1a9d1f1 Don't silently ignore missing or extra atoms/bonds in copyMolSubset (#9089) Brian Kelley 2026-02-06 00:48:05 -05:00
• a64b3647f9 Another canonicalization fix (#9082) Ricardo Rodriguez 2026-02-05 11:24:20 -05:00
• 3444408692 Get things working with numpy 2.4 and pandas 3.0 (#9072) Greg Landrum 2026-02-04 12:06:21 +01:00
• ab06671d0d Fix modern stereo performance issue for large structures (#9100) Rachel Walker 2026-02-26 07:40:40 -08:00
• d5aa90e18f Fix for issue #8965 (#8968) Ricardo Rodriguez 2026-02-26 02:58:36 -05:00
• 872b054d5c Defer numpy initialization to first use (#9127) Yakov Pechersky 2026-02-23 12:42:42 -05:00
• 474df5a9a8 Exclude Zero order bonds from FindRingFamilies() and add arguments for includeDativeBonds, includeHydrogenBonds (#9118) Ricardo Rodriguez 2026-02-20 13:54:13 -05:00
• 67b73acba4 when shifting double bonds in tautomerization, set double bond stereo to STEREOANY (#9119) Yakov Pechersky 2026-02-19 13:29:17 -05:00
• 42035e6d8a Add valence 1 as possible option for sulfur (#9120) Lauriane Jacot-Descombes 2026-02-19 13:52:05 +01:00
• e4f199389b swap zlib download to use github (#9123) Greg Landrum 2026-02-19 12:12:36 +01:00
• 6426df8ef1 update references to GetSSSR with correct return type (#9121) Jackson Burns 2026-02-18 23:50:22 -05:00
• 8fc241495c Fixes #9107 (#9111) Greg Landrum 2026-02-13 20:11:10 +01:00
• b952b740d3 Cannot build JS bindings with MCS option enabled. (#9110) Paul Pillot 2026-02-13 14:54:48 +01:00
• 2a79115e9c Use CXX flags not C flags in ChemDraw cmake config (#9108) Brian Kelley 2026-02-13 00:08:13 -05:00
• f65fd0d8e5 Further refactoring in SSSR finding (#9104) Ricardo Rodriguez 2026-02-12 23:58:14 -05:00
• 1159026a5d Modernize loops and clean up ring finding (#9098) Ricardo Rodriguez 2026-02-11 00:06:07 -05:00
• 1daf819ec9 Fixes #9077 (#9091) Brian Kelley 2026-02-10 11:18:47 -05:00
• e4401cd1fc Fix SMARTS for the strict definition of rotatable bonds (#9096) Jessica Braun 2026-02-09 17:50:12 +01:00
• e89c9f656a style: apply readability-braces-around-statements (#8136) Eisuke Kawashima 2026-02-09 20:10:50 +09:00
• 3aab2653cd Fixes #9068: raise a ValueError when trying to set properties with empty names (#9085) Greg Landrum 2026-02-09 05:58:25 +01:00
• c1b67f0c03 fix the python docs for CanonicalRankAtomsInFragment (#9087) Greg Landrum 2026-02-07 05:54:10 +01:00
• 813cd85ecc The precondition in Bond::getOtherAtomIdx() is redundant (#9092) Ricardo Rodriguez 2026-02-06 10:09:23 -05:00
• 36f061efb1 Don't silently ignore missing or extra atoms/bonds in copyMolSubset (#9089) Brian Kelley 2026-02-06 00:48:05 -05:00
• dfb34ec23c Another canonicalization fix (#9082) Ricardo Rodriguez 2026-02-05 11:24:20 -05:00
• 664d3194b3 Move some fields and methods from AtomPDBResidueInfo to base class (#8863) Rachel Walker 2026-02-04 03:13:33 -08:00
• 5df8f93e27 Get things working with numpy 2.4 and pandas 3.0 (#9072) Greg Landrum 2026-02-04 12:06:21 +01:00
• 56eb0dfa81 tag release Release_2025_09_5 greg landrum 2026-01-30 07:55:37 +01:00
• f6a8017d08 cleanup of stereogroups and wedges for non-chiral sites (#9051) tadhurst-cdd 2026-01-29 21:20:32 -06:00
• e4aea17755 Store CIP-ranked anchors after CIP labeling. (#9056) Ricardo Rodriguez 2026-01-29 12:23:44 -05:00
• f0f80b926c Fixes #8997 (#9060) Greg Landrum 2026-01-29 18:49:21 +01:00
• 47db3a6df8 Handle chiral atoms with 2 hydrogens in SCSR parser (#8939) tadhurst-cdd 2026-01-29 01:08:14 -06:00
• e985761118 CXSMILES: do not add separators for unserializable Substance Groups (#9048) Ricardo Rodriguez 2026-01-27 06:35:18 -05:00
• e13651e0a4 Fix removing (non)redundant bond dir specs when exporting SMILES (#9066) Ricardo Rodriguez 2026-01-24 01:15:00 -05:00
• b15a21a0c7 Transform::SetRotationFromQuaternion takes const. (#9063) David Cosgrove 2026-01-24 06:18:41 +00:00
• a6e1242e0c Move some more tests over to catch2 (#9058) Greg Landrum 2026-01-24 07:03:04 +01:00
• 0402ea6792 implement hasPrimaryLabel (#9052) Ricardo Rodriguez 2026-01-19 08:53:03 -05:00
• 03074d3b6e Fix deprecated literal operators and macro redefinition warnings for modern compilers (#9055) Chris Von Bargen 2026-01-19 02:14:52 -05:00
• 60ca459c19 Update deprecation messages for valence methods (#9050) Philip Ullmann 2026-01-19 08:12:53 +01:00
• edc43a0212 added FABS to test for issue #4364 (#9053) tadhurst-cdd 2026-01-19 01:10:15 -06:00
• b1ddbfc41b Performance improvement: Implement buffered reading for SDMolSupplier (#9010) Raul Sofia 2026-01-10 17:29:56 +00:00
• e536234a41 Read SD property names till the last '>' (#9047) Ricardo Rodriguez 2026-01-09 05:23:26 +01:00
• 2f26e34c25 MolAlign: brace-init BestAlignmentParams in wrapper (#9042) Yakov Pechersky 2026-01-08 01:31:22 -05:00
• 04901e7824 Allow molzip to position fragments when joining them (#9021) Greg Landrum 2026-01-07 16:33:03 +01:00
• 56903b0df6 Check for correctly sized propertylists to avoid dropping molecules (#8921) Brian Kelley 2026-01-08 00:08:54 -05:00
• 96779f2a07 In verbose output, check that the query molecule exists before using it. (#9040) David Cosgrove 2026-01-08 05:06:52 +00:00
• 25ce3f3602 Fixes #9020 (#9025) Greg Landrum 2026-01-03 06:42:09 +01:00
• 6ee39bd992 Fixes #9033 (#9036) Greg Landrum 2026-01-03 06:42:29 +01:00
• e2aa27003e Improve POPCNT optimization flag handling (#9029) wszqkzqk 2026-01-02 13:18:06 +08:00
• 0b5172b62d cleanup of stereogroups and wedges for non-chiral sites (#9051) tadhurst-cdd 2026-01-29 21:20:32 -06:00